Information card for entry 1550723

Structure parameters

• Formula: C31 H28 O2 Si
• Calculated formula: C31 H28 O2 Si
• SMILES: [Si](C)(C#CC1(OC)c2cc3c(cccc3)cc2C(OC)(C#C)c2cc3ccccc3cc12)(C)C
• Title of publication: Davydov splitting and singlet fission in excitonically coupled pentacene dimers
• Authors of publication: Basel, Bettina Sabine; Hetzer, Constantin; Zirzlmeier, Johannes; Thiel, Dominik; Guldi, Rebecca; Hampel, Frank; Kahnt, Axel; Clark, Timothy; Guldi, Dirk Michael; Tykwinski, Rik R.
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 18.0943 ± 0.0005 Å
• b: 8.83112 ± 0.00019 Å
• c: 17.4814 ± 0.0005 Å
• α: 90°
• β: 114.242 ± 0.004°
• γ: 90°
• Cell volume: 2547.08 ± 0.14 ų
• Cell temperature: 173 ± 0.1 K
• Ambient diffraction temperature: 173 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.057
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.112
• Weighted residual factors for all reflections included in the refinement: 0.1254
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No